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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for HOCH2CN (cyanomethanol)
1A C1
1910171554
1S/C2H3NO/c3-1-2-4/h4H,2H2 INChIKey=LTYRAPJYLUPLCI-UHFFFAOYSA-N
HF/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5736 |
0.5810 |
0.0369 |
|
-0.5714 |
0.5842 |
0.0132 |
| C2 |
0.8283 |
0.0986 |
-0.0051 |
|
0.8285 |
0.0952 |
-0.0185 |
| O3 |
-1.4934 |
-0.4435 |
-0.1105 |
|
-1.4959 |
-0.4430 |
-0.0728 |
| H4 |
-0.7068 |
1.1316 |
0.9634 |
|
-0.6932 |
1.1815 |
0.9121 |
| H5 |
-0.7190 |
1.2694 |
-0.7844 |
|
-0.7229 |
1.2307 |
-0.8402 |
| H6 |
-1.4283 |
-1.0466 |
0.6094 |
|
-1.4253 |
-1.0092 |
0.6760 |
| N7 |
1.8962 |
-0.2691 |
-0.0136 |
|
1.8951 |
-0.2765 |
-0.0191 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
N7 |
| C1 |
|
1.4832 |
1.3847 |
1.0860 |
1.0814 |
1.9255 |
2.6125 |
| C2 |
1.4832 |
| 2.3865 |
2.0885 |
2.0909 |
2.6042 |
1.1295 |
| O3 |
1.3847 |
2.3865 |
| 2.0623 |
1.9970 |
0.9414 |
3.3955 |
| H4 |
1.0860 |
2.0885 |
2.0623 |
| 1.7532 |
2.3218 |
3.1133 |
| H5 |
1.0814 |
2.0909 |
1.9970 |
1.7532 |
| 2.7945 |
3.1305 |
| H6 |
1.9255 |
2.6042 |
0.9414 |
2.3218 |
2.7945 |
| 3.4706 |
| N7 |
2.6125 |
1.1295 |
3.3955 |
3.1133 |
3.1305 |
3.4706 |
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Maximum atom distance is 3.4706Å
between atoms H6 and N7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N7 |
178.807 |
|
C2 |
C1 |
O3 |
112.597 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H6 |
110.282 |
|
C2 |
C1 |
H4 |
107.756 |
|
C2 |
C1 |
H5 |
108.213 |
|
O3 |
C1 |
H4 |
112.611 |
|
O3 |
C1 |
H5 |
107.510 |
|
H4 |
C1 |
H5 |
107.979 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.